3-methylidene-1-(4-methylsulfanylphenyl)-N-propylpentan-1-amine

C16H25NS — CID 105005861

IUPAC3-methylidene-1-(4-methylsulfanylphenyl)-N-propylpentan-1-amine
SMILESC=C(CC)CC(NCCC)c1ccc(SC)cc1
InChIInChI=1S/C16H25NS/c1-5-11-17-16(12-13(3)6-2)14-7-9-15(18-4)10-8-14/h7-10,16-17H,3,5-6,11-12H2,1-2,4H3
InChIKeyBRAYZWSXHGUFCT-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.81
Rot. Bonds8

About 3-methylidene-1-(4-methylsulfanylphenyl)-N-propylpentan-1-amine

3-methylidene-1-(4-methylsulfanylphenyl)-N-propylpentan-1-amine (PubChem CID 105005861) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is 3-methylidene-1-(4-methylsulfanylphenyl)-N-propylpentan-1-amine.

Molecular Properties

Compound Name3-methylidene-1-(4-methylsulfanylphenyl)-N-propylpentan-1-amine
PubChem CID105005861
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name3-methylidene-1-(4-methylsulfanylphenyl)-N-propylpentan-1-amine
SMILESC=C(CC)CC(NCCC)c1ccc(SC)cc1
InChIInChI=1S/C16H25NS/c1-5-11-17-16(12-13(3)6-2)14-7-9-15(18-4)10-8-14/h7-10,16-17H,3,5-6,11-12H2,1-2,4H3
InChIKeyBRAYZWSXHGUFCT-UHFFFAOYSA-N
XLogP4.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-methylidene-N-propylpentan-1-amine
CID 105005864
1-(furan-3-yl)-3-methylidene-N-propylpentan-1-amine
CID 66039717
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidene-N-propylpentan-1-amine
CID 105005676
3-methyl-1-(4-methylsulfanylphenyl)-N-propylhexan-1-amine
CID 115845374
2-methyl-1-(4-methylsulfanylphenyl)-N-propylbutan-1-amine
CID 105017368
3-methylidene-N-propyl-1-thiophen-2-ylpentan-1-amine
CID 66046737
N-[2-(1-methylpyrazol-3-yl)-1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 105025379
1-(4-ethylsulfanylphenyl)-4-methyl-N-propylpent-4-en-1-amine
CID 106849339
N-ethyl-1-(4-methylsulfanylphenyl)butan-1-amine
CID 114982360
1-(4-butoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105163105
3-(4-fluorophenyl)-3-(propylamino)propanamide
CID 65235429
1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105004182

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-(4-methylsulfanylphenyl)-N-propylpentan-1-amine?
The IUPAC name of 3-methylidene-1-(4-methylsulfanylphenyl)-N-propylpentan-1-amine (CID 105005861) is 3-methylidene-1-(4-methylsulfanylphenyl)-N-propylpentan-1-amine.
What is the SMILES notation for 3-methylidene-1-(4-methylsulfanylphenyl)-N-propylpentan-1-amine?
The canonical SMILES for 3-methylidene-1-(4-methylsulfanylphenyl)-N-propylpentan-1-amine is C=C(CC)CC(NCCC)c1ccc(SC)cc1.
What is the InChIKey of 3-methylidene-1-(4-methylsulfanylphenyl)-N-propylpentan-1-amine?
The InChIKey is BRAYZWSXHGUFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-5-11-17-16(12-13(3)6-2)14-7-9-15(18-4)10-8-14/h7-10,16-17H,3,5-6,11-12H2,1-2,4H3.
What are the key properties of 3-methylidene-1-(4-methylsulfanylphenyl)-N-propylpentan-1-amine?
3-methylidene-1-(4-methylsulfanylphenyl)-N-propylpentan-1-amine has a molecular weight of 263.45 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-(4-methylsulfanylphenyl)-N-propylpentan-1-amine is sourced from PubChem (CID 105005861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).